Compound Detail
CHEMBL45212
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C[C@H](NC(=O)CC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL45212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUHZUQWJUIRRSP-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
1.36
ALogP
6
HBA
3
HBD
147.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 430.0 | nM | 6.37 | Inhibitory constant against thermolysin. | 1588550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588550 | 10.1021/jm00088a002 | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine